Thermoelectric devices have become a hot topic in materials science. This is easy to understand since regaining only a fraction of the energy that is wasted as heat (~60%) would contribute tremendously to a solution of future energy problems. Despite development for more than a
century there are some severe problems concerning efficiency and operating temperatures that have not been solved. An alternative route, coined as the thermoelectronic approach, is investigated by experimentalists in our institute. The key quantity to be optimized for thermoelectronic devices is the work function of the emitter/collector material. We employ density functional methods to simulate various compounds and to understand how the work function can be manipulated in order to support our experimental colleagues in finding the best possible materials [1].
[1] Zhicheng Zhong and Philipp Hansmann, Phys. Rev. B 93, 235116 (2016)